[4-bromanyl-3-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate

Systemtic Name: [4-bromanyl-3-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate Openeye Name: [4-bromo-3-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate CAS Name: propanoic acid [4-bromo-3-[3-(methylthio)-7-(1-oxopropyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] ester IUPAC Name: [4-bromo-3-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] propanoate Traditional Name: propionic acid [4-bromo-3-[3-(methylthio)-7-propionyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] ester Formula: C23H21BrN4O4S MolecularWeight: 529.40624

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1C(OC2=C(C3=CC=CC=C31)N=NC(=N2)SC)C4=C(C=CC(=C4)OC(=O)CC)Br

Isomeric SMILES

CCC(=O)N1C(OC2=C(C3=CC=CC=C31)N=NC(=N2)SC)C4=C(C=CC(=C4)OC(=O)CC)Br

InChI

InChI=1S/C23H21BrN4O4S/c1-4-18(29)28-17-9-7-6-8-14(17)20-21(25-23(33-3)27-26-20)32-22(28)15-12-13(10-11-16(15)24)31-19(30)5-2/h6-12,22H,4-5H2,1-3H3